methyl (2Z)-2-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-1-benzofuran-5-carboxylate

C27H19FN2O5 — CID 2144562

IUPACmethyl (2Z)-2-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OC)c(F)c1)O2
InChIInChI=1S/C27H19FN2O5/c1-33-23-11-8-16(13-21(23)28)25-18(15-30(29-25)19-6-4-3-5-7-19)14-24-26(31)20-12-17(27(32)34-2)9-10-22(20)35-24/h3-15H,1-2H3/b24-14-
InChIKeyMGRDWCSUPGSFTO-OYKKKHCWSA-N
MW470.46 g/mol
LogP5.09
Rot. Bonds5

About methyl (2Z)-2-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-1-benzofuran-5-carboxylate

methyl (2Z)-2-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-1-benzofuran-5-carboxylate (PubChem CID 2144562) has the molecular formula C27H19FN2O5 and a molecular weight of 470.46 g/mol. Its IUPAC name is methyl (2Z)-2-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2Z)-2-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-1-benzofuran-5-carboxylate
PubChem CID2144562
Molecular FormulaC27H19FN2O5
Molecular Weight470.46 g/mol
Exact Mass470.13
IUPAC Namemethyl (2Z)-2-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OC)c(F)c1)O2
InChIInChI=1S/C27H19FN2O5/c1-33-23-11-8-16(13-21(23)28)25-18(15-30(29-25)19-6-4-3-5-7-19)14-24-26(31)20-12-17(27(32)34-2)9-10-22(20)35-24/h3-15H,1-2H3/b24-14-
InChIKeyMGRDWCSUPGSFTO-OYKKKHCWSA-N
XLogP5.09
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluorophenoxy)-2-methyl-7-[(1-phenyl-1H-pyrazol-4-yl)methoxy]-4H-chromen-4-one
CID 980571
4-methyl-2-(1-phenyl-1H-pyrazole-4-carbonyl)phenoxyacetic acid
CID 44417462
3-(1-phenyl-1H-pyrazole-4-carbonyl)biphenyl-4-yloxyacetic acid
CID 44417467
[3',5'-difluoro-3-(1-phenyl-1H-pyrazole-4-carbonyl)biphenyl-4-yloxy]acetic acid
CID 44417474
7-methoxy-2-methyl-3-(1-phenyl-1H-pyrazol-4-yl)-4H-chromen-4-one
CID 786636
methyl 4-({4-oxo-7-[(1-phenyl-1H-pyrazol-4-yl)methoxy]-4H-chromen-3-yl}oxy)benzoate
CID 1325433
3-(2-fluorophenoxy)-7-[(1-phenyl-1H-pyrazol-4-yl)methoxy]-4H-chromen-4-one
CID 980567
ethyl 2-{2-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]phenoxy}acetate
CID 1214949
7-Methoxy-3-(1-phenyl-1H-pyrazol-4-YL)-2-(trifluoromethyl)-4H-chromen-4-one
CID 1315236
6-ethyl-3-(4-fluorophenoxy)-7-((1-phenyl-1H-pyrazol-4-yl)methoxy)-2-(trifluoromethyl)-4H-chromen-4-one
CID 2064056
N-(3,4-difluorophenyl)-2-[6-ethyl-2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl]oxyacetamide
CID 2362447
(E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 6147802

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-1-benzofuran-5-carboxylate?
The IUPAC name of methyl (2Z)-2-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-1-benzofuran-5-carboxylate (CID 2144562) is methyl (2Z)-2-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl (2Z)-2-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl (2Z)-2-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-1-benzofuran-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OC)c(F)c1)O2.
What is the InChIKey of methyl (2Z)-2-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-1-benzofuran-5-carboxylate?
The InChIKey is MGRDWCSUPGSFTO-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H19FN2O5/c1-33-23-11-8-16(13-21(23)28)25-18(15-30(29-25)19-6-4-3-5-7-19)14-24-26(31)20-12-17(27(32)34-2)9-10-22(20)35-24/h3-15H,1-2H3/b24-14-.
What are the key properties of methyl (2Z)-2-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-1-benzofuran-5-carboxylate?
methyl (2Z)-2-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-1-benzofuran-5-carboxylate has a molecular weight of 470.46 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-1-benzofuran-5-carboxylate is sourced from PubChem (CID 2144562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).